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Large Language Models (LLMs) have gained widespread popularity due to their ability to perform ad-hoc Natural Language Processing (NLP) tasks with a simple natural language prompt. Part of the appeal for LLMs is their approachability to the…
Understanding large-scale, complex software systems is a major challenge for developers, who spend a significant portion of their time on program comprehension. Traditional tools such as static visualizations and reverse engineering…
Recent advancements in video generation models have significantly improved their ability to follow text prompts. However, the customization of dynamic visual effects, defined as temporally evolving and appearance-driven visual phenomena…
Performing alchemical transformations, in which one molecular system is nonphysically changed to another system, is a popular approach adopted in performing free energy calculations associated with various biophysical processes, such as…
Autonomous graphical user interface (GUI) agents aim to facilitate task automation by interacting with the user interface without manual intervention. Recent studies have investigated eliciting the capabilities of large language models…
We present Programmable-Room, a framework which interactively generates and edits a 3D room mesh, given natural language instructions. For precise control of a room's each attribute, we decompose the challenging task into simpler steps such…
This paper proposes a visual analytics framework that addresses the complex user interactions required through a command-line interface to run analyses in distributed data analysis systems. The visual analytics framework facilitates the…
Information on protein-protein interactions (PPIs) not only advances our understanding of molecular biology but also provides important clues for target selection in drug discovery and the design of PPI inhibitors. One of the techniques…
Molecular dynamics (MD) simulation is a powerful computational tool to study the behavior of macromolecular systems. But many simulations of this field are limited in spatial or temporal scale by the available computational resource. In…
In the field of materials science, comprehending material properties is often hindered by the complexity of datasets originating from various sources. This study introduces the Automated Model Training (AMT) Graphical User Interface (GUI),…
All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes. One important requirement is a sufficiently realistic and detailed description of the underlying intermolecular…
ProtoMD is a toolkit that facilitates the development of algorithms for multiscale molecular dynamics (MD) simulations. It is designed for multiscale methods which capture the dynamic transfer of information across multiple spatial scales,…
Warm dense matter systems created in the laboratory are highly dynamical. In such cases electron dynamics is often needed to accurately simulate the evolution and properties of the system. Large systems force one to make simple…
This study focuses on Embodied Complex-Question Answering task, which means the embodied robot need to understand human questions with intricate structures and abstract semantics. The core of this task lies in making appropriate plans based…
Chemical potential of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot satisfy a constant chemical potential…
Analyzing nonadiabatic molecular dynamics trajectories traditionally heavily relies on expert intuition and visual pattern recognition, a process that is difficult to formalize. We present VisU, a vision-driven framework that leverages the…
Only a small fraction of the data generated in state-of-the-art all-atom multi-microsecond molecular dynamics (MD) simulations is typically analyzed. With femtosecond integration steps, microsecond simulations generate billions of time…
Visual reasoning is a special visual question answering problem that is multi-step and compositional by nature, and also requires intensive text-vision interactions. We propose CMM: Cascaded Mutual Modulation as a novel end-to-end visual…
Visually-conditioned language models (VLMs) have seen growing adoption in applications such as visual dialogue, scene understanding, and robotic task planning; adoption that has fueled a wealth of new models such as LLaVa, InstructBLIP, and…
Understanding kinetics and thermodynamics profile of biomolecules is necessary to understand their functional roles which has a major impact in mechanism driven drug discovery. Molecular dynamics simulation has been routinely used to…